MassBank Record: FFF00244



 Estrone; LC-APPI-QQ; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00244
RECORD_TITLE: Estrone; LC-APPI-QQ; MS
DATE: 2016.01.19 (2011.04.05, 2011.06.20)
AUTHORS: , Atsushi Yamamoto, PFOS.jp
LICENSE: CC BY-SA
COPYRIGHT: PFOS.jp
COMMENT: Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.

CH$NAME: Estrone CH$COMPOUND_CLASS: Natural Product; Steroid hormone CH$FORMULA: C18H22O2 CH$EXACT_MASS: 270.16198 CH$SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1 CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 CH$LINK: CAS 53-16-7 CH$LINK: LIPIDBANK SST0015 CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-N
AC$INSTRUMENT: API2000 AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.804333 min
MS$FOCUSED_ION: BASE_PEAK 271.100006 MS$FOCUSED_ION: ION_TYPE [M+H]+,[M-H2O+H]+
PK$SPLASH: splash10-00di-0090000000-bd737d4a73dc9640b739 PK$NUM_PEAK: 114 PK$PEAK: m/z int. rel.int. 201.148460 27999993.000000 31 203.102261 6105051.000000 7 205.103644 5930964.000000 7 207.115967 5000499.000000 6 209.138035 15093543.000000 17 211.142923 17304648.000000 19 213.132722 21347668.500000 24 214.187954 4086042.000000 5 215.145620 8156076.000000 9 216.167527 1589794.500000 2 217.125029 3445722.000000 4 218.102799 2073036.000000 2 219.101575 7239618.000000 8 221.103934 14088040.500000 16 222.144253 3255627.000000 4 223.132952 18891441.000000 21 224.174785 4317157.500000 5 225.159308 10710352.500000 12 227.166739 7754875.500000 9 229.139347 5390694.000000 6 230.161795 5038518.000000 6 231.140357 11215605.000000 12 233.111668 24404196.000000 27 235.104990 21451720.500000 24 237.140738 31229607.000000 34 238.143336 7987992.000000 9 239.143213 19540765.500000 22 241.190396 6209103.000000 7 243.167297 4650324.000000 5 244.167815 4383190.500000 5 245.142843 16078035.000000 18 247.126651 58742356.500000 65 249.115383 57779875.500000 64 251.143806 45216597.000000 50 253.206742 341764797.000000 377 257.156916 10473234.000000 12 259.135252 31049517.000000 34 261.105826 35441712.000000 39 263.099540 44900439.000000 50 265.104194 19130560.500000 21 267.162145 62332150.500000 69 269.187305 76460211.000000 84 271.211214 904501024.500000 999 275.146231 20602296.000000 23 277.120330 18543267.000000 20 279.131397 19093542.000000 21 281.158441 13197595.500000 15 283.155215 8998497.000000 10 285.197135 25774881.000000 28 287.179469 8440218.000000 9 289.204904 10976485.500000 12 291.177839 10149072.000000 11 293.202712 14900446.500000 16 295.160565 6297147.000000 7 297.178998 7764880.500000 9 299.195187 8231113.500000 9 301.205094 5734866.000000 6 303.194680 4400199.000000 5 305.261526 5364681.000000 6 307.204425 7596796.500000 8 309.202680 9109552.500000 10 311.214531 4489243.500000 5 312.247465 1538769.000000 2 313.209343 4476237.000000 5 314.173938 2188093.500000 2 315.251823 5378688.000000 6 317.199057 2971485.000000 3 318.205635 781390.500000 1 319.206020 2692345.500000 3 321.218211 3801900.000000 4 323.201791 5250624.000000 6 324.214914 2415207.000000 3 325.185096 4994496.000000 6 326.239205 1760880.000000 2 327.201021 3725862.000000 4 328.229435 1522761.000000 2 329.189759 2696347.500000 3 331.178819 2645322.000000 3 333.158166 2597298.000000 3 335.192212 3930964.500000 4 337.220177 5890944.000000 7 338.239599 5088543.000000 6 339.182567 5830914.000000 6 341.219198 3439719.000000 4 342.247559 1720860.000000 2 343.225108 3697848.000000 4 345.188855 1974987.000000 2 347.205374 2197098.000000 2 350.240355 8018007.000000 9 351.221001 6117057.000000 7 353.262298 5954976.000000 7 355.228676 3823911.000000 4 357.253484 3015507.000000 3 359.256990 4559278.500000 5 361.278685 6421209.000000 7 365.234472 2519259.000000 3 367.252171 2949474.000000 3 369.318857 2239119.000000 2 371.292081 2501250.000000 3 373.345123 3875937.000000 4 375.308984 5056527.000000 6 377.289926 4608303.000000 5 379.281481 1080540.000000 1 381.272508 1324662.000000 1 383.298775 1469734.500000 2 385.289903 1228614.000000 1 387.319628 1182591.000000 1 388.338971 544272.000000 1 389.291233 1460730.000000 2 391.342204 3451725.000000 4 393.332671 2015007.000000 2 395.296403 834417.000000 1 397.270689 928464.000000 1 399.317158 2950474.500000 3 //

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